LEADER 04726nam 22007215 450 001 9910735398403321 005 20251113182715.0 010 $a3-031-07658-3 024 7 $a10.1007/978-3-031-07658-9 035 $a(MiAaPQ)EBC7024379 035 $a(Au-PeEL)EBL7024379 035 $a(CKB)24097299100041 035 $a(OCoLC)1334106577 035 $a(DE-He213)978-3-031-07658-9 035 $a(EXLCZ)9924097299100041 100 $a20220628d2022 u| 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aNew Horizons in Computational Chemistry Software /$fedited by Michael Filatov, Cheol H. Choi, Massimo Olivucci 205 $a1st ed. 2022. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2022. 215 $a1 online resource (321 pages) 225 1 $aTopics in Current Chemistry Collections,$x2367-4075 311 08$aPrint version: Filatov, Michael New Horizons in Computational Chemistry Software Cham : Springer International Publishing AG,c2022 9783031076572 320 $aIncludes bibliographical references. 327 $aTechnological advances in remote collaborations -- MLatom 2: An Integrative Platform for Atomistic Machine Learning -- Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes based on Reduced-Dimension Space -- NAST: Nonadiabatic statistical theory package for predicting kinetics of spin-dependent processes -- Evolution of the Automatic Rhodopsin Modeling (ARM) protocol -- Coupled- and independent-trajectory approaches based on the exact factorization using the PyUNIxMD package -- The Static-Dynamic-Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking -- Ensemble Density Functional Theory of Neutral and Charged Excitations. 330 $aThis volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning? and ?Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com. 410 0$aTopics in Current Chemistry Collections,$x2367-4075 606 $aChemistry$xData processing 606 $aMolecular dynamics 606 $aMachine learning 606 $aMaterials science$xData processing 606 $aElectronic structure 606 $aQuantum chemistry$xComputer programs 606 $aComputational Chemistry 606 $aMolecular Dynamics 606 $aMachine Learning 606 $aElectronic Structure Calculations 615 0$aChemistry$xData processing. 615 0$aMolecular dynamics. 615 0$aMachine learning. 615 0$aMaterials science$xData processing. 615 0$aElectronic structure. 615 0$aQuantum chemistry$xComputer programs. 615 14$aComputational Chemistry. 615 24$aMolecular Dynamics. 615 24$aMachine Learning. 615 24$aElectronic Structure Calculations. 676 $a542.85 676 $a542.85 702 $aFilatov$b Michael 702 $aChoi$b Cheol H. 702 $aOlivucci$b M$g(Massimo), 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910735398403321 996 $aNew Horizons in Computational Chemistry Software$93393855 997 $aUNINA